4KTX

Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134S mutant with covalent inhibitor that modifies Cys-165 causing disorder in 167-174 stretch

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Botulinum neurotoxin A light chain	polymer	445	50889.3	1	UniProt (A5HZZ9) Pfam (PF01742) UniProt (by SIFTS) (P0DPI1)	Clostridium botulinum A	Botulinum neurotoxin type A, BoNT/A, Bontoxilysin-A, BOTOX
2	B (B)	Peptide inhibitor MPT-DPP-ARG-G-LEU-NH2	polymer	6	517.6	1	BIRD (PRD_001080)	synthetic construct
3	C (A)	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
4	D (A)	S-1,2-PROPANEDIOL	non-polymer		76.1	1	Chemie (PGO)
5	E (A)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
6	F, G, H (A)	GLYCEROL	non-polymer		92.1	3	Chemie (GOL)
7	I, J (A, B)	water	water		18.0	134	Chemie (HOH)

Sequence modifications

A: 1 - 425 (UniProt: A5HZZ9)

PDB	External Database	Details
Met -19	-	expression tag
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag
Ser 134	Cys 134	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	51407.0
Non-Polymers*	Number of molecules	6
	Total formula weight	513.8
All*	Total formula weight	51920.8

*Water molecules are not included.